(3R)-3-[[2-[(chloroamino)methyl]phenyl]sulfonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid

C17H17ClN2O4S — CID 175270949

IUPAC(3R)-3-[[2-[(chloroamino)methyl]phenyl]sulfonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)[C@H](NS(=O)(=O)c1ccccc1CNCl)CC2
InChIInChI=1S/C17H17ClN2O4S/c18-19-10-13-3-1-2-4-16(13)25(23,24)20-15-8-7-11-5-6-12(17(21)22)9-14(11)15/h1-6,9,15,19-20H,7-8,10H2,(H,21,22)/t15-/m1/s1
InChIKeyHZDKISOOQSHXFX-OAHLLOKOSA-N
MW380.85 g/mol
LogP2.59
Rot. Bonds6

About (3R)-3-[[2-[(chloroamino)methyl]phenyl]sulfonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid

(3R)-3-[[2-[(chloroamino)methyl]phenyl]sulfonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 175270949) has the molecular formula C17H17ClN2O4S and a molecular weight of 380.85 g/mol. Its IUPAC name is (3R)-3-[[2-[(chloroamino)methyl]phenyl]sulfonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-[(chloroamino)methyl]phenyl]sulfonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID175270949
Molecular FormulaC17H17ClN2O4S
Molecular Weight380.85 g/mol
Exact Mass380.06
IUPAC Name(3R)-3-[[2-[(chloroamino)methyl]phenyl]sulfonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)[C@H](NS(=O)(=O)c1ccccc1CNCl)CC2
InChIInChI=1S/C17H17ClN2O4S/c18-19-10-13-3-1-2-4-16(13)25(23,24)20-15-8-7-11-5-6-12(17(21)22)9-14(11)15/h1-6,9,15,19-20H,7-8,10H2,(H,21,22)/t15-/m1/s1
InChIKeyHZDKISOOQSHXFX-OAHLLOKOSA-N
XLogP2.59
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(2-chlorophenyl)acetyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 66798621
(3R)-3-[(2-chlorophenyl)sulfonylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide
CID 66798342
3-[(2-fluoro-2-methylpropyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 66827063
(3R)-3-(naphthalene-1-carbonylamino)-2,3-dihydro-1H-indene-5-carboxylic acid
CID 66799120
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 129379453
(3R)-3-(3-methylbutanoylamino)-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59505245
3-[(2-chloro-6-methylbenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59505698
(3R)-3-[[(1S)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 66798644
(3R)-3-[(2,6-dimethylbenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59505364
(3S)-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
CID 155904489
methyl 3-[[2-(2-methylphenyl)acetyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 67547074
2-[2-(benzenesulfonamido)ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid
CID 10026942

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[(chloroamino)methyl]phenyl]sulfonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (3R)-3-[[2-[(chloroamino)methyl]phenyl]sulfonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 175270949) is (3R)-3-[[2-[(chloroamino)methyl]phenyl]sulfonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2-[(chloroamino)methyl]phenyl]sulfonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-[(chloroamino)methyl]phenyl]sulfonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid is O=C(O)c1ccc2c(c1)[C@H](NS(=O)(=O)c1ccccc1CNCl)CC2.
What is the InChIKey of (3R)-3-[[2-[(chloroamino)methyl]phenyl]sulfonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is HZDKISOOQSHXFX-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H17ClN2O4S/c18-19-10-13-3-1-2-4-16(13)25(23,24)20-15-8-7-11-5-6-12(17(21)22)9-14(11)15/h1-6,9,15,19-20H,7-8,10H2,(H,21,22)/t15-/m1/s1.
What are the key properties of (3R)-3-[[2-[(chloroamino)methyl]phenyl]sulfonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid?
(3R)-3-[[2-[(chloroamino)methyl]phenyl]sulfonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 380.85 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[(chloroamino)methyl]phenyl]sulfonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 175270949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).