2,2-dimethyl-N-[3-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]carbamoyl]phenyl]propanamide

C23H28N4O5S — CID 30544816

IUPAC2,2-dimethyl-N-[3-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]carbamoyl]phenyl]propanamide
SMILESCC(C)(C)C(=O)Nc1cccc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C23H28N4O5S/c1-23(2,3)22(30)24-18-8-6-7-17(15-18)21(29)26-25-20(28)16-9-11-19(12-10-16)33(31,32)27-13-4-5-14-27/h6-12,15H,4-5,13-14H2,1-3H3,(H,24,30)(H,25,28)(H,26,29)
InChIKeyMLSHQGOTNGWHNH-UHFFFAOYSA-N
MW472.57 g/mol
LogP2.53
Rot. Bonds5

About 2,2-dimethyl-N-[3-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]carbamoyl]phenyl]propanamide

2,2-dimethyl-N-[3-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]carbamoyl]phenyl]propanamide (PubChem CID 30544816) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is 2,2-dimethyl-N-[3-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]carbamoyl]phenyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[3-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]carbamoyl]phenyl]propanamide
PubChem CID30544816
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Name2,2-dimethyl-N-[3-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]carbamoyl]phenyl]propanamide
SMILESCC(C)(C)C(=O)Nc1cccc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C23H28N4O5S/c1-23(2,3)22(30)24-18-8-6-7-17(15-18)21(29)26-25-20(28)16-9-11-19(12-10-16)33(31,32)27-13-4-5-14-27/h6-12,15H,4-5,13-14H2,1-3H3,(H,24,30)(H,25,28)(H,26,29)
InChIKeyMLSHQGOTNGWHNH-UHFFFAOYSA-N
XLogP2.53
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 1332672
4-(azepan-1-ylsulfonyl)-N-(3-hydroxyphenyl)benzamide
CID 992235
4-(azepan-1-ylsulfonyl)-N-(3-methylphenyl)benzamide
CID 71904572
N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide
CID 7929786
3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 3242230
N-(3-aminophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 28867144
N-(3-acetylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2711494
4-(azepan-1-ylsulfonyl)-N-(3-chlorophenyl)benzamide
CID 2665161
4-(azepan-1-ylsulfonyl)-N-(3-fluorophenyl)benzamide
CID 2665307
2-(3-acetylanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824072
3-pyrrolidin-1-ylsulfonyl-N'-[4-(trifluoromethoxy)benzoyl]benzohydrazide
CID 35507212
N'-(4-chlorobenzoyl)-3-piperidin-1-ylsulfonylbenzohydrazide
CID 2567588

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[3-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]carbamoyl]phenyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[3-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]carbamoyl]phenyl]propanamide (CID 30544816) is 2,2-dimethyl-N-[3-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]carbamoyl]phenyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[3-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]carbamoyl]phenyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[3-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]carbamoyl]phenyl]propanamide is CC(C)(C)C(=O)Nc1cccc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1.
What is the InChIKey of 2,2-dimethyl-N-[3-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]carbamoyl]phenyl]propanamide?
The InChIKey is MLSHQGOTNGWHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-23(2,3)22(30)24-18-8-6-7-17(15-18)21(29)26-25-20(28)16-9-11-19(12-10-16)33(31,32)27-13-4-5-14-27/h6-12,15H,4-5,13-14H2,1-3H3,(H,24,30)(H,25,28)(H,26,29).
What are the key properties of 2,2-dimethyl-N-[3-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]carbamoyl]phenyl]propanamide?
2,2-dimethyl-N-[3-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]carbamoyl]phenyl]propanamide has a molecular weight of 472.57 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[3-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]carbamoyl]phenyl]propanamide is sourced from PubChem (CID 30544816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).