2-[cyclohexyl(naphthalen-1-ylsulfonyl)amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C28H37N3O3S — CID 3919486

IUPAC2-[cyclohexyl(naphthalen-1-ylsulfonyl)amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCC(C)CN(Cc1cccn1C)C(=O)CN(C1CCCCC1)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C28H37N3O3S/c1-22(2)19-30(20-25-15-10-18-29(25)3)28(32)21-31(24-13-5-4-6-14-24)35(33,34)27-17-9-12-23-11-7-8-16-26(23)27/h7-12,15-18,22,24H,4-6,13-14,19-21H2,1-3H3
InChIKeyFXNCXIATQHHJFQ-UHFFFAOYSA-N
MW495.69 g/mol
LogP5.19
Rot. Bonds9

About 2-[cyclohexyl(naphthalen-1-ylsulfonyl)amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

2-[cyclohexyl(naphthalen-1-ylsulfonyl)amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 3919486) has the molecular formula C28H37N3O3S and a molecular weight of 495.69 g/mol. Its IUPAC name is 2-[cyclohexyl(naphthalen-1-ylsulfonyl)amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[cyclohexyl(naphthalen-1-ylsulfonyl)amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
PubChem CID3919486
Molecular FormulaC28H37N3O3S
Molecular Weight495.69 g/mol
Exact Mass495.26
IUPAC Name2-[cyclohexyl(naphthalen-1-ylsulfonyl)amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCC(C)CN(Cc1cccn1C)C(=O)CN(C1CCCCC1)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C28H37N3O3S/c1-22(2)19-30(20-25-15-10-18-29(25)3)28(32)21-31(24-13-5-4-6-14-24)35(33,34)27-17-9-12-23-11-7-8-16-26(23)27/h7-12,15-18,22,24H,4-6,13-14,19-21H2,1-3H3
InChIKeyFXNCXIATQHHJFQ-UHFFFAOYSA-N
XLogP5.19
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.69
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[cyclohexyl(methylsulfonyl)amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3917937
N-butan-2-yl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]cyclobutanecarboxamide
CID 3672154
N-cyclopropyl-2-methyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]propanamide
CID 3984272
2-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4033490
2-[cyclohexyl-(4-methoxyphenyl)sulfonylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 1057743
2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 1057735
2,2-dimethyl-N-(2-methylpropyl)-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]propanamide
CID 3337711
2-[cyclohexyl-[(3,4-difluorophenyl)carbamoyl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4675244
2-[benzenesulfonyl(butan-2-yl)amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3941697
2-[benzenesulfonyl-[(2S)-butan-2-yl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 7327640
N-(2-methylpropyl)-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]propanamide
CID 42767748
2-[cyclohexyl-[(4-nitrophenyl)carbamoyl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3360064

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl(naphthalen-1-ylsulfonyl)amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The IUPAC name of 2-[cyclohexyl(naphthalen-1-ylsulfonyl)amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 3919486) is 2-[cyclohexyl(naphthalen-1-ylsulfonyl)amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[cyclohexyl(naphthalen-1-ylsulfonyl)amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[cyclohexyl(naphthalen-1-ylsulfonyl)amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is CC(C)CN(Cc1cccn1C)C(=O)CN(C1CCCCC1)S(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of 2-[cyclohexyl(naphthalen-1-ylsulfonyl)amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The InChIKey is FXNCXIATQHHJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3S/c1-22(2)19-30(20-25-15-10-18-29(25)3)28(32)21-31(24-13-5-4-6-14-24)35(33,34)27-17-9-12-23-11-7-8-16-26(23)27/h7-12,15-18,22,24H,4-6,13-14,19-21H2,1-3H3.
What are the key properties of 2-[cyclohexyl(naphthalen-1-ylsulfonyl)amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
2-[cyclohexyl(naphthalen-1-ylsulfonyl)amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 495.69 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl(naphthalen-1-ylsulfonyl)amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 3919486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).