4-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide

C29H37N5O4S2 — CID 98102201

IUPAC4-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESCCc1nc(N2CCN(C(=O)c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)CC2)c2c3c(sc2n1)C[C@H](C)CC3
InChIInChI=1S/C29H37N5O4S2/c1-3-25-31-27(26-23-11-6-19(2)17-24(23)39-28(26)32-25)33-12-14-34(15-13-33)29(35)20-7-9-22(10-8-20)40(36,37)30-18-21-5-4-16-38-21/h7-10,19,21,30H,3-6,11-18H2,1-2H3/t19-,21+/m1/s1
InChIKeySWSGGFMCGUTCRC-CTNGQTDRSA-N
MW583.78 g/mol
LogP3.80
Rot. Bonds7

About 4-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide

4-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 98102201) has the molecular formula C29H37N5O4S2 and a molecular weight of 583.78 g/mol. Its IUPAC name is 4-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
PubChem CID98102201
Molecular FormulaC29H37N5O4S2
Molecular Weight583.78 g/mol
Exact Mass583.23
IUPAC Name4-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESCCc1nc(N2CCN(C(=O)c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)CC2)c2c3c(sc2n1)C[C@H](C)CC3
InChIInChI=1S/C29H37N5O4S2/c1-3-25-31-27(26-23-11-6-19(2)17-24(23)39-28(26)32-25)33-12-14-34(15-13-33)29(35)20-7-9-22(10-8-20)40(36,37)30-18-21-5-4-16-38-21/h7-10,19,21,30H,3-6,11-18H2,1-2H3/t19-,21+/m1/s1
InChIKeySWSGGFMCGUTCRC-CTNGQTDRSA-N
XLogP3.80
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.78
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide with MolForge

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Related Compounds

[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1466513
2-chloro-1-[4-[(7S)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 1466508
4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 55347391
1-[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylic acid
CID 45341313
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2948676
[4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-2-ylmethanone
CID 42797963
(4-fluorophenyl)-[4-[(7S)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 93118073
[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-[4-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 6986376
[4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
CID 93117906
(4-butylphenyl)-[4-[(7S)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 93118137
N-(4-ethylphenyl)-4-[(7R)-7-methyl-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 93118374
(4-butylphenyl)-[4-(2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42799627

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide (CID 98102201) is 4-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide is CCc1nc(N2CCN(C(=O)c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)CC2)c2c3c(sc2n1)C[C@H](C)CC3.
What is the InChIKey of 4-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is SWSGGFMCGUTCRC-CTNGQTDRSA-N. The full InChI is InChI=1S/C29H37N5O4S2/c1-3-25-31-27(26-23-11-6-19(2)17-24(23)39-28(26)32-25)33-12-14-34(15-13-33)29(35)20-7-9-22(10-8-20)40(36,37)30-18-21-5-4-16-38-21/h7-10,19,21,30H,3-6,11-18H2,1-2H3/t19-,21+/m1/s1.
What are the key properties of 4-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
4-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide has a molecular weight of 583.78 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 98102201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).