N-butyl-N-phenyl-3-(propan-2-ylamino)propane-1-sulfonamide

C16H28N2O2S — CID 64586372

IUPACN-butyl-N-phenyl-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCCCCN(c1ccccc1)S(=O)(=O)CCCNC(C)C
InChIInChI=1S/C16H28N2O2S/c1-4-5-13-18(16-10-7-6-8-11-16)21(19,20)14-9-12-17-15(2)3/h6-8,10-11,15,17H,4-5,9,12-14H2,1-3H3
InChIKeyVXAZDQHUGFDCFZ-UHFFFAOYSA-N
MW312.48 g/mol
LogP3.01
Rot. Bonds10

About N-butyl-N-phenyl-3-(propan-2-ylamino)propane-1-sulfonamide

N-butyl-N-phenyl-3-(propan-2-ylamino)propane-1-sulfonamide (PubChem CID 64586372) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is N-butyl-N-phenyl-3-(propan-2-ylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-butyl-N-phenyl-3-(propan-2-ylamino)propane-1-sulfonamide
PubChem CID64586372
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC NameN-butyl-N-phenyl-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCCCCN(c1ccccc1)S(=O)(=O)CCCNC(C)C
InChIInChI=1S/C16H28N2O2S/c1-4-5-13-18(16-10-7-6-8-11-16)21(19,20)14-9-12-17-15(2)3/h6-8,10-11,15,17H,4-5,9,12-14H2,1-3H3
InChIKeyVXAZDQHUGFDCFZ-UHFFFAOYSA-N
XLogP3.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(Methylamino)benzene-1-sulfonamide
CID 14612854
Sodium anilinomethanesulfonate
CID 23680200
N-Phenyltaurine
CID 446854
3-Anilino-2,3-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 589052
4-amino-N-ethyl-N-phenylbenzenesulfonamide
CID 833589
N-methyl-N-phenylmethanesulfonamide
CID 733944
4-(Prop-2-yn-1-ylamino)benzenesulfonamide
CID 10512636
Thiol-arylsulfonamide, 16a
CID 25138248
2-(4-Aminophenyl)-1lambda6,2-thiazolidine-1,1-dione
CID 11816685
1-(Phenylamino)methanesulfonic acid
CID 66894
3-Anilinopropanesulphonic acid
CID 3018384
Benzenesulfonamide, 2-amino-N-ethyl-N-phenyl-
CID 66472

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-phenyl-3-(propan-2-ylamino)propane-1-sulfonamide?
The IUPAC name of N-butyl-N-phenyl-3-(propan-2-ylamino)propane-1-sulfonamide (CID 64586372) is N-butyl-N-phenyl-3-(propan-2-ylamino)propane-1-sulfonamide.
What is the SMILES notation for N-butyl-N-phenyl-3-(propan-2-ylamino)propane-1-sulfonamide?
The canonical SMILES for N-butyl-N-phenyl-3-(propan-2-ylamino)propane-1-sulfonamide is CCCCN(c1ccccc1)S(=O)(=O)CCCNC(C)C.
What is the InChIKey of N-butyl-N-phenyl-3-(propan-2-ylamino)propane-1-sulfonamide?
The InChIKey is VXAZDQHUGFDCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-4-5-13-18(16-10-7-6-8-11-16)21(19,20)14-9-12-17-15(2)3/h6-8,10-11,15,17H,4-5,9,12-14H2,1-3H3.
What are the key properties of N-butyl-N-phenyl-3-(propan-2-ylamino)propane-1-sulfonamide?
N-butyl-N-phenyl-3-(propan-2-ylamino)propane-1-sulfonamide has a molecular weight of 312.48 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-phenyl-3-(propan-2-ylamino)propane-1-sulfonamide is sourced from PubChem (CID 64586372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).