tert-butyl 4-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]piperidine-1-carboxylate

C24H37N3O5S — CID 29357036

IUPACtert-butyl 4-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]piperidine-1-carboxylate
SMILESCc1ccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C24H37N3O5S/c1-18-9-10-20(17-21(18)33(30,31)27-13-7-5-6-8-14-27)25-22(28)19-11-15-26(16-12-19)23(29)32-24(2,3)4/h9-10,17,19H,5-8,11-16H2,1-4H3,(H,25,28)
InChIKeyKDMNDWOJCIPUKS-UHFFFAOYSA-N
MW479.64 g/mol
LogP4.15
Rot. Bonds4

About tert-butyl 4-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 29357036) has the molecular formula C24H37N3O5S and a molecular weight of 479.64 g/mol. Its IUPAC name is tert-butyl 4-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]piperidine-1-carboxylate
PubChem CID29357036
Molecular FormulaC24H37N3O5S
Molecular Weight479.64 g/mol
Exact Mass479.25
IUPAC Nametert-butyl 4-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]piperidine-1-carboxylate
SMILESCc1ccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C24H37N3O5S/c1-18-9-10-20(17-21(18)33(30,31)27-13-7-5-6-8-14-27)25-22(28)19-11-15-26(16-12-19)23(29)32-24(2,3)4/h9-10,17,19H,5-8,11-16H2,1-4H3,(H,25,28)
InChIKeyKDMNDWOJCIPUKS-UHFFFAOYSA-N
XLogP4.15
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.64
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[(4-methyl-3-morpholin-4-ylsulfonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 24515330
1-methyl-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 50875261
(3S)-1-cyclopentyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 41079934
tert-butyl 4-[(3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 9039069
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]propanamide
CID 26522243
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)piperidine-2-carboxamide
CID 119263645
tert-butyl 4-[(3-methyl-2-oxo-1H-quinolin-7-yl)carbamoyl]piperidine-1-carboxylate
CID 110613668
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(methylamino)acetamide
CID 119675127
tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 122513398
tert-butyl 3-[(4-bromo-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554271
2-[cyclohexyl(methyl)amino]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 18078412
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide
CID 42938393

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]piperidine-1-carboxylate (CID 29357036) is tert-butyl 4-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]piperidine-1-carboxylate is Cc1ccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of tert-butyl 4-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is KDMNDWOJCIPUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O5S/c1-18-9-10-20(17-21(18)33(30,31)27-13-7-5-6-8-14-27)25-22(28)19-11-15-26(16-12-19)23(29)32-24(2,3)4/h9-10,17,19H,5-8,11-16H2,1-4H3,(H,25,28).
What are the key properties of tert-butyl 4-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 479.64 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 29357036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).