N-[(2R)-6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide

C21H23ClN4O3S — CID 166007380

IUPACN-[(2R)-6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide
SMILESCc1[nH]c(S(=O)(=O)N[C@@H]2CCc3cc(Cl)ccc3C2)cc1C(=O)N1CC(C)(C#N)C1
InChIInChI=1S/C21H23ClN4O3S/c1-13-18(20(27)26-11-21(2,10-23)12-26)9-19(24-13)30(28,29)25-17-6-4-14-7-16(22)5-3-15(14)8-17/h3,5,7,9,17,24-25H,4,6,8,11-12H2,1-2H3/t17-/m1/s1
InChIKeyIDODWBCEGDAKBO-QGZVFWFLSA-N
MW446.96 g/mol
LogP2.80
Rot. Bonds4

About N-[(2R)-6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide

N-[(2R)-6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide (PubChem CID 166007380) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol. Its IUPAC name is N-[(2R)-6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide
PubChem CID166007380
Molecular FormulaC21H23ClN4O3S
Molecular Weight446.96 g/mol
Exact Mass446.12
IUPAC NameN-[(2R)-6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide
SMILESCc1[nH]c(S(=O)(=O)N[C@@H]2CCc3cc(Cl)ccc3C2)cc1C(=O)N1CC(C)(C#N)C1
InChIInChI=1S/C21H23ClN4O3S/c1-13-18(20(27)26-11-21(2,10-23)12-26)9-19(24-13)30(28,29)25-17-6-4-14-7-16(22)5-3-15(14)8-17/h3,5,7,9,17,24-25H,4,6,8,11-12H2,1-2H3/t17-/m1/s1
InChIKeyIDODWBCEGDAKBO-QGZVFWFLSA-N
XLogP2.80
TPSA106.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2R)-6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide?
The IUPAC name of N-[(2R)-6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide (CID 166007380) is N-[(2R)-6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide.
What is the SMILES notation for N-[(2R)-6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide?
The canonical SMILES for N-[(2R)-6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide is Cc1[nH]c(S(=O)(=O)N[C@@H]2CCc3cc(Cl)ccc3C2)cc1C(=O)N1CC(C)(C#N)C1.
What is the InChIKey of N-[(2R)-6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide?
The InChIKey is IDODWBCEGDAKBO-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23ClN4O3S/c1-13-18(20(27)26-11-21(2,10-23)12-26)9-19(24-13)30(28,29)25-17-6-4-14-7-16(22)5-3-15(14)8-17/h3,5,7,9,17,24-25H,4,6,8,11-12H2,1-2H3/t17-/m1/s1.
What are the key properties of N-[(2R)-6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide?
N-[(2R)-6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide has a molecular weight of 446.96 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide is sourced from PubChem (CID 166007380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).