N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]butane-1-sulfonamide

C16H26N2O4S2 — CID 112984316

IUPACN-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccc(N(CC)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H26N2O4S2/c1-3-5-11-24(21,22)17-14-6-8-15(9-7-14)18(4-2)16-10-12-23(19,20)13-16/h6-9,16-17H,3-5,10-13H2,1-2H3
InChIKeyVFYLPNORKSTSFI-UHFFFAOYSA-N
MW374.53 g/mol
LogP2.24
Rot. Bonds8

About N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]butane-1-sulfonamide

N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]butane-1-sulfonamide (PubChem CID 112984316) has the molecular formula C16H26N2O4S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]butane-1-sulfonamide
PubChem CID112984316
Molecular FormulaC16H26N2O4S2
Molecular Weight374.53 g/mol
Exact Mass374.13
IUPAC NameN-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccc(N(CC)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H26N2O4S2/c1-3-5-11-24(21,22)17-14-6-8-15(9-7-14)18(4-2)16-10-12-23(19,20)13-16/h6-9,16-17H,3-5,10-13H2,1-2H3
InChIKeyVFYLPNORKSTSFI-UHFFFAOYSA-N
XLogP2.24
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(aminomethyl)phenyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 54914556
tert-butyl N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]carbamate
CID 112984308
N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]-2-fluorobenzamide
CID 112984282
4-butyl-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 110757494
N-(4-cyanophenyl)-5-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-2-carboxamide
CID 109194044
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 55520088
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-pentylpyrimidine-2,4-diamine
CID 112923041
1-cyclopropyl-3-[5-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-pyridinyl]urea
CID 113029223
5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112956729
N-butyl-N-(1,1-dioxothiolan-3-yl)-4-(thiophen-2-ylsulfonylamino)benzamide
CID 55984153
N-[4-(methylsulfamoylamino)phenyl]pentane-1-sulfonamide
CID 154755711
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 112923047

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]butane-1-sulfonamide?
The IUPAC name of N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]butane-1-sulfonamide (CID 112984316) is N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]butane-1-sulfonamide.
What is the SMILES notation for N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]butane-1-sulfonamide?
The canonical SMILES for N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]butane-1-sulfonamide is CCCCS(=O)(=O)Nc1ccc(N(CC)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]butane-1-sulfonamide?
The InChIKey is VFYLPNORKSTSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4S2/c1-3-5-11-24(21,22)17-14-6-8-15(9-7-14)18(4-2)16-10-12-23(19,20)13-16/h6-9,16-17H,3-5,10-13H2,1-2H3.
What are the key properties of N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]butane-1-sulfonamide?
N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]butane-1-sulfonamide has a molecular weight of 374.53 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]butane-1-sulfonamide is sourced from PubChem (CID 112984316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).